def run(self):
if not self.outputFilename == "" :
self.workfiles.append([self.outputFilename,"log",True])
if self.sequential:
self.maxjobs=1;
self.fixparameters[vconf.par.NPAR]=vconf.getnpar(self.ppn*self.nodes)
if self.fixparameters[vconf.par.NPAR] > self.maxnpar:
self.fixparameters[vconf.par.NPAR] = self.maxnpar
self.fixparameters[vconf.par.LPLANE]=".TRUE."
if self.testrun:
self.sleepduration=10
i = 0
iend = self.calcruns(1)
self.setTempdirstart(iend)
self.calculations= iend*self.runs
print "Datenpunkte: "+"%.0d"%round(iend)
while i < iend:
for link in self.linkfilestodir:
if os.path.isfile(link):
linkname = self.gettemppath(i)+os.path.basename(link)
if os.path.lexists(linkname):
os.remove(linkname)
os.symlink(link,linkname)
self.detailedruns[i]=self.runs
self.copyinput(i)
conf = vconf.vaspconfig(self.gettemppath(i))
conf.highestFileVersion = False
paras = self.getparas(i,conf)
# if not self.oldFilesPath:
if self.oldFilesPath == "" or (not self.oldFilesPath == "" and self.changeoldFiles):
for key,val in paras.iteritems():
self.fixparameters[key]=val
if not vconf.par.Potpath in self.fixparameters:
self.fixparameters[vconf.par.Potpath] =self.potcarpath
if not vconf.par.Pottype in self.fixparameters:
self.fixparameters[vconf.par.Pottype] =self.potcartype
conf.setparameter(self.fixparameters)
for prozess in self.preexec:
prozess = [self.replaceDirectory(i,s) for s in prozess]
time.sleep(1)
sub.Popen(prozess)
time.sleep(1)
self.jobs[i] = self.startjob(i)
while len(self.jobs) >= self.maxjobs:
time.sleep(self.sleepduration)
self.managefinishedjobs()
i+=1
while len(self.jobs)>0:
time.sleep(self.sleepduration)
self.managefinishedjobs()
print "Fertig"
def makescript(path,filename,nodes,ppn,queue,name,email,outpath,memorymultiplikator=1,hours=1,parameters=""):
temp = """\
#!/bin/bash
#
#PBS -l nodes=%d:ppn=%d%s
#PBS -l mem=%dmb
#PBS -l walltime=%d:00:00
#PBS -q %s
#PBS -j oe
#PBS -N %s
#PBS -M %s
#PBS -o %s
#
cd %s
%s
"""
return temp %(nodes,ppn,parameters,nodes*vconf.getnpar(ppn)*2048*memorymultiplikator,hours,queue,name,email,outpath,path,filename)